# -*- coding: utf-8 -*-
"""
Created on Mon Apr 23 20:07:08 2018

@author: Shen Zhen-Xiong
"""
BasisDict = {'LDAmin': {'H': 'H_lda_5.0au_50Ry_2s1p',
                        'Li': 'Li_lda_8.0au_50Ry_2s2p1d',
                        'Be': 'Be_lda_8.0au_50Ry_2s2p1d',
                        'B': 'B_lda_7.0au_50Ry_2s2p1d',
                        'C': 'C_pz-vbc_6.0au_50Ry_2s2d1p',
                        'N': 'N_lda_5.0au_50Ry_2s2p1d',
                        'O': 'O_lda_5.0au_50Ry_2s2p1d',
                        'F': 'F_lda_5.0au_50Ry_2s2p1d',
                        'Na': 'Na_lda_9.0au_50Ry_2s2p1d',
                        'Mg': 'Mg_lda_8.0au_50Ry_2s2p1d',
                        'Al': 'Al_pz-vbc_9.0au_50Ry_2s2d1p',
                        'Si': 'Si_lda_8.0au_50Ry_2s2p1d',
                        'P': 'P_lda_7.0au_50Ry_2s2p1d',
                        'S': 'S_lda_6.0au_50Ry_2s2p1d',
                        'Cl': 'Cl_pz-bhs_6.0au_50Ry_2s2d1p',
                        'K': 'K_lda_10.0au_50Ry_2s2p1d',
                        'Ca': 'Ca_pz-n-vbc_10.0au_50Ry_2s2p1d',
                        'Ti': 'Ti_lda_8.0au_100Ry_2s2p2d',
                        'Mn': 'Mn_lda_7.0au_100Ry_2s2p2d',
                        'Fe': 'Fe_lda_7.0au_100Ry_2s2p2d',
                        'Cu': 'Cu_lda_6.0au_100Ry_2s2p2d',
                        'Zn': 'Zn_lda_6.0au_120Ry_2s2p2d',
                        'Ga': 'Ga_lda_7.0au_100Ry_2s2p2d',
                        'Ge': 'Ge_pz-bhs_8.0au_50Ry_2s2d1p',
                        'As': 'As_pz-bhs_7.0au_50Ry_2s2p1d',
                        'Se': 'Se_pz-bhs_7.0au_50Ry_2s2p1d',
                        'Br': 'Br_lda_6.0au_50Ry_2s2p1d',
                        'In': 'In_pz-bhs_8.0au_50Ry_2s2p1d',
                        'Sn': 'Sn_pz-bhs_8.0au_16Ry_2s2p1d',
                        'I': 'I_lda_6.0au_50Ry_2s2p2d'},
             'LDAmid': {'H': 'H_lda_6.0au_50Ry_2s1p',
                        'Li': 'Li_lda_10.0au_50Ry_2s2p1d',
                        'Be': 'Be_lda_9.0au_50Ry_2s2p1d',
                        'B': 'B_lda_8.0au_50Ry_2s2p1d',
                        'C': 'C_pz-vbc_7.0au_50Ry_2s2d1p',
                        'N': 'N_lda_6.0au_50Ry_2s2p1d',
                        'O': 'O_lda_6.0au_50Ry_2s2p1d',
                        'F': 'F_lda_6.0au_50Ry_2s2p1d',
                        'Na': 'Na_lda_10.0au_50Ry_2s2p1d',
                        'Mg': 'Mg_lda_10.0au_50Ry_2s2p1d',
                        'Al': 'Al_pz-vbc_10.0au_50Ry_2s2d1p',
                        'Si': 'Si_lda_9.0au_50Ry_2s2p1d',
                        'P': 'P_lda_8.0au_50Ry_2s2p1d',
                        'S': 'S_lda_7.0au_50Ry_2s2p1d',
                        'Cl': 'Cl_pz-bhs_7.0au_50Ry_2s2d1p',
                        'K': 'K_lda_11.0au_50Ry_2s2p1d',
                        'Ca': 'Ca_pz-n-vbc_11.0au_50Ry_2s2p1d',
                        'Ti': 'Ti_lda_10.0au_100Ry_2s2p2d',
                        'Mn': 'Mn_lda_9.0au_100Ry_2s2p2d',
                        'Fe': 'Fe_lda_8.0au_100Ry_2s2p2d',
                        'Cu': 'Cu_lda_7.0au_100Ry_2s2p2d',
                        'Zn': 'Zn_lda_8.0au_120Ry_2s2p2d',
                        'Ga': 'Ga_lda_8.0au_100Ry_2s2p2d',
                        'Ge': 'Ge_pz-bhs_9.0au_50Ry_2s2d1p',
                        'As': 'As_pz-bhs_8.0au_50Ry_2s2p1d',
                        'Se': 'Se_pz-bhs_8.0au_50Ry_2s2p1d',
                        'Br': 'Br_lda_7.0au_50Ry_2s2p1d',
                        'In': 'In_pz-bhs_10.0au_50Ry_2s2p1d',
                        'Sn': 'Sn_pz-bhs_9.0au_16Ry_2s2p1d',
                        'I': 'I_lda_7.0au_50Ry_2s2p2d'},
             'LDAact': {'H': 'H_lda_8.0au_50Ry_2s1p',
                        'Li': 'Li_lda_12.0au_50Ry_2s2p1d',
                        'Be': 'Be_lda_10.0au_50Ry_2s2p1d',
                        'B': 'B_lda_9.0au_50Ry_2s2p1d',
                        'C': 'C_pz-vbc_8.0au_50Ry_2s2d1p',
                        'N': 'N_lda_7.0au_50Ry_2s2p1d',
                        'O': 'O_lda_7.0au_50Ry_2s2p1d',
                        'F': 'F_lda_7.0au_50Ry_2s2p1d',
                        'Na': 'Na_lda_12.0au_50Ry_2s2p1d',
                        'Mg': 'Mg_lda_12.0au_50Ry_2s2p1d',
                        'Al': 'Al_pz-vbc_11.0au_50Ry_2s2d1p',
                        'Si': 'Si_lda_10.0au_50Ry_2s2p1d',
                        'P': 'P_lda_9.0au_50Ry_2s2p1d',
                        'S': 'S_lda_8.0au_50Ry_2s2p1d',
                        'Cl': 'Cl_pz-bhs_8.0au_50Ry_2s2d1p',
                        'K': 'K_lda_12.0au_50Ry_2s2p1d',
                        'Ca': 'Ca_pz-n-vbc_12.0au_50Ry_2s2p1d',
                        'Ti': 'Ti_lda_11.0au_100Ry_2s2p2d',
                        'Mn': 'Mn_lda_10.0au_100Ry_2s2p2d',
                        'Fe': 'Fe_lda_9.0au_100Ry_2s2p2d',
                        'Cu': 'Cu_lda_8.0au_100Ry_2s2p2d',
                        'Zn': 'Zn_lda_9.0au_120Ry_2s2p2d',
                        'Ga': 'Ga_lda_9.0au_100Ry_2s2p2d',
                        'Ge': 'Ge_pz-bhs_10.0au_50Ry_2s2d1p',
                        'As': 'As_pz-bhs_9.0au_50Ry_2s2p1d',
                        'Se': 'Se_pz-bhs_9.0au_50Ry_2s2p1d',
                        'Br': 'Br_lda_8.0au_50Ry_2s2p1d',
                        'In': 'In_pz-bhs_11.0au_50Ry_2s2p1d',
                        'Sn': 'Sn_pz-bhs_10.0au_16Ry_2s2p1d',
                        'I': 'I_lda_8.0au_50Ry_2s2p2d'},
             'PBEmin': {'H': 'H_pbe_5.0au_50Ry_2s1p',
                        'Li': 'Li_pbe_8.0au_50Ry_2s2p1d',
                        'Be': 'Be_pbe_8.0au_50Ry_2s2p1d',
                        'B': 'B_pbe_7.0au_50Ry_2s2p1d',
                        'C': 'C_pbe_6.0au_50Ry_2s2d1p',
                        'N': 'N_pbe_5.0au_50Ry_2s2p1d',
                        'O': 'O_pbe_5.0au_50Ry_2s2p1d',
                        'F': 'F_pbe_5.0au_50Ry_2s2p1d',
                        'Na': 'Na_pbe_9.0au_50Ry_2s2p1d',
                        'Mg': 'Mg_pbe_8.0au_50Ry_2s2p1d',
                        'Al': 'Al_pbe_9.0au_50Ry_2s2d1p',
                        'Si': 'Si_pbe_8.0au_50Ry_2s2p1d',
                        'P': 'P_pbe_7.0au_50Ry_2s2p1d',
                        'S': 'S_pbe_6.0au_50Ry_2s2p1d',
                        'Cl': 'Cl_pbe_6.0au_50Ry_2s2d1p',
                        'K': 'K_pbe_10.0au_50Ry_2s2p1d',
                        'Ti': 'Ti_pbe_8.0au_100Ry_2s2p2d',
                        'Mn': 'Mn_pbe_7.0au_100Ry_2s2p2d',
                        'Fe': 'Fe_pbe_7.0au_100Ry_2s2p2d',
                        'Cu': 'Cu_pbe_6.0au_100Ry_2s2p2d',
                        'Zn': 'Zn_pbe_6.0au_120Ry_2s2p2d',
                        'Ga': 'Ga_pbe_7.0au_100Ry_2s2p2d',
                        'Br': 'Br_pbe_6.0au_50Ry_2s2p1d',
                        'I': 'I_pbe_6.0au_50Ry_2s2p2d'},
             'PBEmid': {'H': 'H_pbe_6.0au_50Ry_2s1p',
                        'Li': 'Li_pbe_10.0au_50Ry_2s2p1d',
                        'Be': 'Be_pbe_9.0au_50Ry_2s2p1d',
                        'B': 'B_pbe_8.0au_50Ry_2s2p1d',
                        'C': 'C_pbe_7.0au_50Ry_2s2d1p',
                        'N': 'N_pbe_6.0au_50Ry_2s2p1d',
                        'O': 'O_6.0au_50Ry_2s2p1d',
                        'F': 'F_pbe_6.0au_50Ry_2s2p1d',
                        'Na': 'Na_pbe_10.0au_50Ry_2s2p1d',
                        'Mg': 'Mg_pbe_10.0au_50Ry_2s2p1d',
                        'Al': 'Al_pbe_10.0au_50Ry_2s2d1p',
                        'Si': 'Si_pbe_9.0au_50Ry_2s2p1d',
                        'P': 'P_8.0au_50Ry_2s2p1d',
                        'S': 'S_pbe_7.0au_50Ry_2s2p1d',
                        'Cl': 'Cl_pbe_7.0au_50Ry_2s2d1p',
                        'K': 'K_pbe_11.0au_50Ry_2s2p1d',
                        'Ti': 'Ti_pbe_10.0au_100Ry_2s2p2d',
                        'Mn': 'Mn_pbe_9.0au_100Ry_2s2p2d',
                        'Fe': 'Fe_pbe_8.0au_100Ry_2s2p2d',
                        'Cu': 'Cu_pbe_7.0au_100Ry_2s2p2d',
                        'Zn': 'Zn_pbe_8.0au_120Ry_2s2p2d',
                        'Ga': 'Ga_pbe_8.0au_100Ry_2s2p2d',
                        'Br': 'Br_pbe_7.0au_50Ry_2s2p1d',
                        'I': 'I_pbe_7.0au_50Ry_2s2p2d'},
             'PBEact': {'H': 'H_pbe_8.0au_50Ry_2s1p',
                        'Li': 'Li_pbe_12.0au_50Ry_2s2p1d',
                        'Be': 'Be_pbe_10.0au_50Ry_2s2p1d',
                        'B': 'B_pbe_9.0au_50Ry_2s2p1d',
                        'C': 'C_pbe_8.0au_50Ry_2s2d1p',
                        'N': 'N_pbe_7.0au_50Ry_2s2p1d',
                        'O': 'O_pbe_7.0au_50Ry_2s2p1d',
                        'F': 'F_pbe_7.0au_50Ry_2s2p1d',
                        'Na': 'Na_pbe_12.0au_50Ry_2s2p1d',
                        'Mg': 'Mg_pbe_12.0au_50Ry_2s2p1d',
                        'Al': 'Al_pbe_11.0au_50Ry_2s2d1p',
                        'Si': 'Si_pbe_10.0au_50Ry_2s2p1d',
                        'P': 'P_pbe_9.0au_50Ry_2s2p1d',
                        'S': 'S_pbe_8.0au_50Ry_2s2p1d',
                        'Cl': 'Cl_pbe_8.0au_50Ry_2s2d1p',
                        'K': 'K_pbe_12.0au_50Ry_2s2p1d',
                        'Ti': 'Ti_pbe_11.0au_100Ry_2s2p2d',
                        'Mn': 'Mn_pbe_10.0au_100Ry_2s2p2d',
                        'Fe': 'Fe_pbe_9.0au_100Ry_2s2p2d',
                        'Cu': 'Cu_pbe_8.0au_100Ry_2s2p2d',
                        'Zn': 'Zn_pbe_9.0au_120Ry_2s2p2d',
                        'Ga': 'Ga_pbe_9.0au_100Ry_2s2p2d',
                        'Br': 'Br_pbe_8.0au_50Ry_2s2p1d',
                        'I': 'I_pbe_8.0au_50Ry_2s2p2d'},
             'SG15std': {'Ag': 'Ag_gga_9au_60Ry_4s2p2d1f.orb',
                         'Al': 'Al_gga_9au_60Ry_4s4p1d.orb',
                         'Ar': 'Ar_gga_7au_60Ry_2s2p1d.orb',
                         'As': 'As_gga_8au_60Ry_2s2p1d.orb',
                         'Au': 'Au_gga_9au_60Ry_4s2p2d1f.orb',
                         'Ba': 'Ba_gga_11au_60Ry_4s2p2d.orb',
                         'Be': 'Be_gga_8au_60Ry_4s1p.orb',
                         'Bi': 'Bi_gga_9au_60Ry_2s2p2d.orb',
                         'Br': 'Br_gga_8au_60Ry_2s2p1d.orb',
                         'B': 'B_gga_8au_60Ry_2s2p1d.orb',
                         'Ca': 'Ca_gga_9au_60Ry_4s2p1d.orb',
                         'Cd': 'Cd_gga_9au_60Ry_4s2p2d1f.orb',
                         'Cl': 'Cl_gga_8au_60Ry_2s2p1d.orb',
                         'Co': 'Co_gga_9au_60Ry_4s2p2d1f.orb',
                         'Cr': 'Cr_gga_9au_60Ry_4s2p2d1f.orb',
                         'Cs': 'Cs_gga_11au_60Ry_4s2p1d.orb',
                         'Cu': 'Cu_gga_9au_60Ry_4s2p2d1f.orb',
                         'C': 'C_gga_8au_60Ry_2s2p1d.orb',
                         'Fe': 'Fe_gga_9au_60Ry_4s2p2d1f.orb',
                         'F': 'F_gga_7au_60Ry_2s2p1d.orb',
                         'Ga': 'Ga_gga_9au_60Ry_2s2p2d.orb',
                         'Ge': 'Ge_gga_8au_60Ry_2s2p2d.orb',
                         'He': 'He_gga_6au_60Ry_2s1p.orb',
                         'Hf': 'Hf_gga_10au_60Ry_4s2p2d2f.orb',
                         'Hg': 'Hg_gga_9au_60Ry_4s2p2d1f.orb',
                         'H': 'H_gga_8au_60Ry_2s1p.orb',
                         'In': 'In_gga_9au_60Ry_2s2p2d.orb',
                         'Ir': 'Ir_gga_9au_60Ry_4s2p2d1f.orb',
                         'I': 'I_gga_8au_60Ry_2s2p2d.orb',
                         'Kr': 'Kr_gga_7au_60Ry_2s2p1d.orb',
                         'K': 'K_gga_9au_60Ry_4s2p1d.orb',
                         'Li': 'Li_gga_9au_60Ry_4s1p.orb',
                         'Mg': 'Mg_gga_9au_60Ry_4s2p1d.orb',
                         'Mn': 'Mn_gga_9au_60Ry_4s2p2d1f.orb',
                         'Mo': 'Mo_gga_9au_60Ry_4s2p2d1f.orb',
                         'Na': 'Na_gga_10au_60Ry_4s2p1d.orb',
                         'Nb': 'Nb_gga_9au_60Ry_4s2p2d1f.orb',
                         'Ne': 'Ne_gga_6au_60Ry_2s2p1d.orb',
                         'Ni': 'Ni_gga_9au_60Ry_4s2p2d1f.orb',
                         'N': 'N_gga_8au_60Ry_2s2p1d.orb',
                         'Os': 'Os_gga_9au_60Ry_4s2p2d1f.orb',
                         'O': 'O_gga_7au_60Ry_2s2p1d.orb',
                         'Pb': 'Pb_gga_9au_60Ry_2s2p2d.orb',
                         'Pd': 'Pd_gga_9au_60Ry_4s2p2d1f.orb',
                         'Pt': 'Pt_gga_9au_60Ry_4s2p2d1f.orb',
                         'P': 'P_gga_8au_60Ry_2s2p1d.orb',
                         'Rb': 'Rb_gga_10au_60Ry_4s2p1d.orb',
                         'Re': 'Re_gga_10au_60Ry_4s2p2d1f.orb',
                         'Rh': 'Rh_gga_9au_60Ry_4s2p2d1f.orb',
                         'Ru': 'Ru_gga_9au_60Ry_4s2p2d1f.orb',
                         'Sb': 'Sb_gga_9au_60Ry_2s2p2d.orb',
                         'Sc': 'Sc_gga_9au_60Ry_4s2p2d1f.orb',
                         'Se': 'Se_gga_8au_60Ry_2s2p1d.orb',
                         'Si': 'Si_gga_8au_60Ry_2s2p1d.orb',
                         'Sn': 'Sn_gga_9au_60Ry_2s2p2d.orb',
                         'Sr': 'Sr_gga_10au_60Ry_4s2p1d.orb',
                         'S': 'S_gga_8au_60Ry_2s2p1d.orb',
                         'Ta': 'Ta_gga_10au_60Ry_4s2p2d2f.orb',
                         'Tc': 'Tc_gga_9au_60Ry_4s2p2d1f.orb',
                         'Te': 'Te_gga_9au_60Ry_2s2p2d.orb',
                         'Ti': 'Ti_gga_9au_60Ry_4s2p2d1f.orb',
                         'Tl': 'Tl_gga_9au_60Ry_2s2p2d.orb',
                         'V': 'V_gga_9au_60Ry_4s2p2d1f.orb',
                         'W': 'W_gga_10au_60Ry_4s2p2d2f.orb',
                         'Xe': 'Xe_gga_8au_60Ry_2s2p2d.orb',
                         'Y': 'Y_gga_9au_60Ry_4s2p2d1f.orb',
                         'Zn': 'Zn_gga_9au_60Ry_4s2p2d1f.orb',
                         'Zr': 'Zr_gga_9au_60Ry_4s2p2d1f.orb'},
             'SG15act': {'Ag': 'Ag_gga_9au_100Ry_4s2p2d1f.orb',
                         'Al': 'Al_gga_9au_100Ry_4s4p1d.orb',
                         'Ar': 'Ar_gga_7au_100Ry_2s2p1d.orb',
                         'As': 'As_gga_8au_100Ry_2s2p1d.orb',
                         'Au': 'Au_gga_9au_100Ry_4s2p2d1f.orb',
                         'B': 'B_gga_8au_100Ry_2s2p1d.orb',
                         'Ba': 'Ba_gga_11au_100Ry_4s2p2d.orb',
                         'Be': 'Be_gga_8au_100Ry_4s1p.orb',
                         'Bi': 'Bi_gga_9au_100Ry_2s2p2d.orb',
                         'Br': 'Br_gga_8au_100Ry_2s2p1d.orb',
                         'C': 'C_gga_8au_100Ry_2s2p1d.orb',
                         'Ca': 'Ca_gga_9au_100Ry_4s2p1d.orb',
                         'Cd': 'Cd_gga_9au_100Ry_4s2p2d1f.orb',
                         'Cl': 'Cl_gga_8au_100Ry_2s2p1d.orb',
                         'Co': 'Co_gga_9au_100Ry_4s2p2d1f.orb',
                         'Cr': 'Cr_gga_9au_100Ry_4s2p2d1f.orb',
                         'Cs': 'Cs_gga_11au_100Ry_4s2p1d.orb',
                         'Cu': 'Cu_gga_9au_100Ry_4s2p2d1f.orb',
                         'F': 'F_gga_7au_100Ry_2s2p1d.orb',
                         'Fe': 'Fe_gga_9au_100Ry_4s2p2d1f.orb',
                         'Ga': 'Ga_gga_9au_100Ry_2s2p2d.orb',
                         'Ge': 'Ge_gga_8au_100Ry_2s2p2d.orb',
                         'H': 'H_gga_8au_100Ry_2s1p.orb',
                         'He': 'He_gga_6au_100Ry_2s1p.orb',
                         'Hf': 'Hf_gga_10au_100Ry_4s2p2d2f.orb',
                         'Hg': 'Hg_gga_9au_100Ry_4s2p2d1f.orb',
                         'I': 'I_gga_8au_100Ry_2s2p2d.orb',
                         'In': 'In_gga_9au_100Ry_2s2p2d.orb',
                         'Ir': 'Ir_gga_9au_100Ry_4s2p2d1f.orb',
                         'K': 'K_gga_9au_100Ry_4s2p1d.orb',
                         'Kr': 'Kr_gga_7au_100Ry_2s2p1d.orb',
                         'Li': 'Li_gga_9au_100Ry_4s1p.orb',
                         'Mg': 'Mg_gga_9au_100Ry_4s2p1d.orb',
                         'Mn': 'Mn_gga_9au_100Ry_4s2p2d1f.orb',
                         'Mo': 'Mo_gga_9au_100Ry_4s2p2d1f.orb',
                         'N': 'N_gga_8au_100Ry_2s2p1d.orb',
                         'Na': 'Na_gga_9au_100Ry_4s2p1d.orb',
                         'Nb': 'Nb_gga_9au_100Ry_4s2p2d1f.orb',
                         'Ne': 'Ne_gga_6au_100Ry_2s2p1d.orb',
                         'Ni': 'Ni_gga_9au_100Ry_4s2p2d1f.orb',
                         'O': 'O_gga_7au_100Ry_2s2p1d.orb',
                         'Os': 'Os_gga_9au_100Ry_4s2p2d1f.orb',
                         'P': 'P_gga_8au_100Ry_2s2p1d.orb',
                         'Pb': 'Pb_gga_9au_100Ry_2s2p2d.orb',
                         'Pd': 'Pd_gga_9au_100Ry_4s2p2d1f.orb',
                         'Pt': 'Pt_gga_9au_100Ry_4s2p2d1f.orb',
                         'Rb': 'Rb_gga_10au_100Ry_4s2p1d.orb',
                         'Re': 'Re_gga_10au_100Ry_4s2p2d1f.orb',
                         'Rh': 'Rh_gga_9au_100Ry_4s2p2d1f.orb',
                         'Ru': 'Ru_gga_9au_100Ry_4s2p2d1f.orb',
                         'S': 'S_gga_8au_100Ry_2s2p1d.orb',
                         'Sb': 'Sb_gga_9au_100Ry_2s2p2d.orb',
                         'Sc': 'Sc_gga_9au_100Ry_4s2p2d1f.orb',
                         'Se': 'Se_gga_8au_100Ry_2s2p1d.orb',
                         'Si': 'Si_gga_8au_100Ry_2s2p1d.orb',
                         'Sn': 'Sn_gga_9au_100Ry_2s2p2d.orb',
                         'Sr': 'Sr_gga_10au_100Ry_4s2p1d.orb',
                         'Ta': 'Ta_gga_10au_100Ry_4s2p2d2f.orb',
                         'Tc': 'Tc_gga_9au_100Ry_4s2p2d1f.orb',
                         'Te': 'Te_gga_9au_100Ry_2s2p2d.orb',
                         'Ti': 'Ti_gga_9au_100Ry_4s2p2d1f.orb',
                         'Tl': 'Tl_gga_9au_100Ry_2s2p2d.orb',
                         'V': 'V_gga_9au_100Ry_4s2p2d1f.orb',
                         'W': 'W_gga_10au_100Ry_4s2p2d2f.orb',
                         'Xe': 'Xe_gga_7au_100Ry_2s2p2d.orb',
                         'Y': 'Y_gga_9au_100Ry_4s2p2d1f.orb',
                         'Zn': 'Zn_gga_9au_100Ry_4s2p2d1f.orb',
                         'Zr': 'Zr_gga_9au_100Ry_4s2p2d1f.orb'},
             'SG15tzdp': {'Ag': 'Ag_gga_9au_100Ry_5s3p3d2f.orb',
                          'Al': 'Al_gga_9au_100Ry_5s5p2d.orb',
                          'Ar': 'Ar_gga_8au_100Ry_3s3p2d.orb',
                          'As': 'As_gga_8au_100Ry_3s3p2d.orb',
                          'Au': 'Au_gga_9au_100Ry_5s3p3d2f.orb',
                          'Ba': 'Ba_gga_11au_100Ry_5s3p3d1f.orb',
                          'Be': 'Be_gga_8au_100Ry_5s2p.orb',
                          'Bi': 'Bi_gga_9au_100Ry_3s3p3d1f.orb',
                          'Br': 'Br_gga_8au_100Ry_3s3p2d.orb',
                          'B': 'B_gga_8au_100Ry_3s3p2d.orb',
                          'Ca': 'Ca_gga_9au_100Ry_5s3p2d.orb',
                          'Cd': 'Cd_gga_9au_100Ry_5s3p3d2f.orb',
                          'Cl': 'Cl_gga_8au_100Ry_3s3p2d.orb',
                          'Co': 'Co_gga_9au_100Ry_5s3p3d2f.orb',
                          'Cr': 'Cr_gga_9au_100Ry_5s3p3d2f.orb',
                          'Cs': 'Cs_gga_11au_100Ry_5s3p2d.orb',
                          'Cu': 'Cu_gga_9au_100Ry_5s3p3d2f.orb',
                          'C': 'C_gga_8au_100Ry_3s3p2d.orb',
                          'Fe': 'Fe_gga_9au_100Ry_5s3p3d2f.orb',
                          'F': 'F_gga_8au_100Ry_3s3p2d.orb',
                          'Ga': 'Ga_gga_9au_100Ry_3s3p3d1f.orb',
                          'Ge': 'Ge_gga_8au_100Ry_3s3p3d1f.orb',
                          'He': 'He_gga_8au_100Ry_3s2p.orb',
                          'Hf': 'Hf_gga_10au_100Ry_5s3p3d3f1g.orb',
                          'Hg': 'Hg_gga_9au_100Ry_5s3p3d2f.orb',
                          'H': 'H_gga_8au_100Ry_3s2p.orb',
                          'In': 'In_gga_10au_100Ry_3s3p3d1f.orb',
                          'Ir': 'Ir_gga_9au_100Ry_5s3p3d2f.orb',
                          'I': 'I_gga_8au_100Ry_3s3p3d1f.orb',
                          'Kr': 'Kr_gga_8au_100Ry_3s3p2d.orb',
                          'K': 'K_gga_9au_100Ry_5s3p2d.orb',
                          'Li': 'Li_gga_9au_100Ry_5s2p.orb',
                          'Mg': 'Mg_gga_9au_100Ry_5s3p2d.orb',
                          'Mn': 'Mn_gga_9au_100Ry_5s3p3d2f.orb',
                          'Mo': 'Mo_gga_9au_100Ry_5s3p3d2f.orb',
                          'Na': 'Na_gga_9au_100Ry_5s3p2d.orb',
                          'Nb': 'Nb_gga_10au_100Ry_5s3p3d2f.orb',
                          'Ne': 'Ne_gga_8au_100Ry_3s3p2d.orb',
                          'Ni': 'Ni_gga_9au_100Ry_5s3p3d2f.orb',
                          'N': 'N_gga_8au_100Ry_3s3p2d.orb',
                          'Os': 'Os_gga_9au_100Ry_5s3p3d2f.orb',
                          'O': 'O_gga_8au_100Ry_3s3p2d.orb',
                          'Pb': 'Pb_gga_10au_100Ry_3s3p3d1f.orb',
                          'Pd': 'Pd_gga_9au_100Ry_5s3p3d2f.orb',
                          'Pt': 'Pt_gga_9au_100Ry_5s3p3d2f.orb',
                          'P': 'P_gga_8au_100Ry_3s3p2d.orb',
                          'Rb': 'Rb_gga_10au_100Ry_5s3p2d.orb',
                          'Re': 'Re_gga_10au_100Ry_5s3p3d2f.orb',
                          'Rh': 'Rh_gga_9au_100Ry_5s3p3d2f.orb',
                          'Ru': 'Ru_gga_9au_100Ry_5s3p3d2f.orb',
                          'Sb': 'Sb_gga_9au_100Ry_3s3p3d1f.orb',
                          'Sc': 'Sc_gga_10au_100Ry_5s3p3d2f.orb',
                          'Se': 'Se_gga_8au_100Ry_3s3p2d.orb',
                          'Si': 'Si_gga_8au_100Ry_3s3p2d.orb',
                          'Sn': 'Sn_gga_10au_100Ry_3s3p3d1f.orb',
                          'Sr': 'Sr_gga_10au_100Ry_5s3p2d.orb',
                          'S': 'S_gga_8au_100Ry_3s3p2d.orb',
                          'Ta': 'Ta_gga_10au_100Ry_5s3p3d3f1g.orb',
                          'Tc': 'Tc_gga_10au_100Ry_5s3p3d2f.orb',
                          'Te': 'Te_gga_9au_100Ry_3s3p3d1f.orb',
                          'Ti': 'Ti_gga_9au_100Ry_5s3p3d2f.orb',
                          'Tl': 'Tl_gga_10au_100Ry_3s3p3d1f.orb',
                          'V': 'V_gga_9au_100Ry_5s3p3d2f.orb',
                          'W': 'W_gga_10au_100Ry_5s3p3d3f1g.orb',
                          'Xe': 'Xe_gga_8au_100Ry_3s3p3d1f.orb',
                          'Y': 'Y_gga_10au_100Ry_5s3p3d2f.orb',
                          'Zn': 'Zn_gga_9au_100Ry_5s3p3d2f.orb',
                          'Zr': 'Zr_gga_9au_100Ry_5s3p3d2f.orb'}
             }
